ForceAnnealing_with_BondGraph_continued_betteresults
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Last change
on this file since fd0b4a was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago |
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Converted validate subfolder into autotest suite.
- so long only for target check0.
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-
Property mode
set to
100644
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File size:
405 bytes
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| 1 | test_symmetry:
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| 2 | c1 c2v
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| 3 | test_basis:
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| 4 | STO-3G 6-311G**
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| 5 | method:
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| 6 | mp2
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| 7 | followed:
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| 8 |
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| 9 | fzv:
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| 10 | 0
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| 11 | fixed:
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| 12 |
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| 13 | test_method:
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| 14 | scf mp2
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| 15 | frequencies:
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| 16 | yes
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| 17 | label:
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| 18 | water test series
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| 19 | socc:
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| 20 | auto
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| 21 | state:
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| 22 | 1
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| 23 | optimize:
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| 24 | yes
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| 25 | docc:
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| 26 | auto
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| 27 | fzc:
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| 28 | 0
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| 29 | molecule:
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| 30 | O 0.000000000 0 0.369372944
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| 31 | H 0.783975899 0 -0.184686472
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| 32 | H -0.783975899 0 -0.184686472
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| 33 |
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| 34 | grid:
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| 35 | default
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| 36 | test_calc:
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| 37 | freq optfreq
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| 38 | basis:
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| 39 | 6-311G**
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| 40 | checkpoint:
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| 41 | no
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| 42 | restart:
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| 43 | no
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| 44 | symmetry:
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| 45 | c2v
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